Abstract
AbstractRelying on a semiempirical Pariser‐Parr‐Pople (PPP) model, it is shown that classical valence bond (VB) theory, using only a few covalent structures, can provide highly correlated energies and wave functions and thus a useful description of a molecular electronic structure, assuming that it is based on appropriate overlap‐enhanced atomic orbitals. Approximating the σ‐energy contribution by a quasi‐harmonic empirical potential, this model provides a faithful yet simple and transparent explanation of the interplay between electron derealization or resonance effects and the π‐electron localization tendency leading to bond length alternation in various π‐electron systems possessing aromatic, nonaromatic, or antiaromatic characters.
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